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145558 molecular structure
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4-bromonaphthalen-1-amine

ChemBase ID: 67191
Molecular Formular: C10H8BrN
Molecular Mass: 222.08122
Monoisotopic Mass: 220.98401126
SMILES and InChIs

SMILES:
c1(ccc(c2ccccc12)Br)N
Canonical SMILES:
Brc1ccc(c2c1cccc2)N
InChI:
InChI=1S/C10H8BrN/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,12H2
InChIKey:
LIUKLAQDPKYBCP-UHFFFAOYSA-N

Cite this record

CBID:67191 http://www.chembase.cn/molecule-67191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromonaphthalen-1-amine
IUPAC Traditional name
4-bromonaphthalen-1-amine
Synonyms
4-bromonaphthalen-1-amine
4-Bromo-1-naphthylamine
1-Amino-4-bromonaphthalene
4-bromo-1-naphthylamine
1-Amino-4-bromonaphthalene
4-Bromonaphthalen-1-amine
4-溴-1-萘胺
1-氨基-4-溴萘
CAS Number
145558
2298-07-9
EC Number
218-944-9
MDL Number
MFCD00004023
PubChem SID
162032927
24890848
PubChem CID
75303

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.898213  LogD (pH = 7.4) 2.9024944 
Log P 2.9025493  Molar Refractivity 54.8314 cm3
Polarizability 21.626839 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102 - 104°C expand Show data source
102-103 °C(lit.) expand Show data source
102-103°C expand Show data source
Hydrophobicity(logP)
3.232 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Linear Formula
H2NC10H6Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A43405 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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